From f0b11f881d8a8f6ec83075d6248d003b7135059d Mon Sep 17 00:00:00 2001 From: Josh D Littlefair Date: Tue, 28 May 2024 18:00:15 +0000 Subject: [PATCH] box stabilisation --- bin/openmmMD.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/bin/openmmMD.py b/bin/openmmMD.py index 95f01f6..7032b6e 100755 --- a/bin/openmmMD.py +++ b/bin/openmmMD.py @@ -111,7 +111,7 @@ def setup_system(modeller, forcefield, solvmol: str, no_restraints: bool): return system def setup_simulation(modeller, system): - integrator = mm.LangevinMiddleIntegrator(300*kelvin, 1/picosecond, 0.001*picoseconds) + integrator = mm.LangevinMiddleIntegrator(300*kelvin, 1/picosecond, 0.0005*picoseconds) simulation = app.Simulation(modeller.topology, system, integrator) simulation.context.setPositions(modeller.positions) return simulation